Chemical Components in the PDB

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X0A : Summary

Code

X0A

One-letter code

X

Molecule name

2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol
OpenEye OEToolkits 1.7.0 2-(4-azanyl-6-phenylazanyl-1,3,5-triazin-2-yl)-4-chloro-phenol

Formula

C15 H12 Cl N5 O

Formal charge

0

Molecular weight

313.742 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3cc(c1nc(nc(n1)Nc2ccccc2)N)c(O)cc3
SMILES CACTVS 3.370 Nc1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Nc2nc(nc(n2)N)c3cc(ccc3O)Cl
Canonical SMILES CACTVS 3.370 Nc1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Nc2nc(nc(n2)N)c3cc(ccc3O)Cl

IUPAC InChI

InChI=1S/C15H12ClN5O/c16-9-6-7-12(22)11(8-9)13-19-14(17)21-15(20-13)18-10-4-2-1-3-5-10/h1-8,22H,(H3,17,18,19,20,21)

IUPAC InChI key

GLZDHSRHLCFCED-UHFFFAOYSA-N
X0A

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-17

Last modified at

2012-08-03

Status

Released

Obsoleted

Not Assigned